3-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 216221
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCC(=O)O
• InChI: InChI=1S/C21H25NO7/c1-11-12(2)20(26)28-19-13-5-7-21(3,4)29-14(13)9-15(18(11)19)27-10-16(23)22-8-6-17(24)25/h9H,5-8,10H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: VHQYFVSMJBGZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164272131
• PubChem CID: 8015926

CALCULATED PROPERTIES

• Log P: 1.9542838
• Molar Refractivity: 103.6692 cm^3
• Polarizability: 40.159145 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5029097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.034593374
• LogD (pH = 7.4): -1.4202306

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds